| Program: | TURBOMOLE 6.4 |
| Formula: | H 2 Fe 1 O 1 |
| Calculation type: | Geometry optimization TS |
| Method(s): | U-DFT (pbe0, ri-j, gridsize:m3) |
| Atom | x | y | z | BASIS SET | ||
|---|---|---|---|---|---|---|
| TYPE | (Primitive) / [Contracted] | |||||
| Symmetry group of the molecule | c1 |
| Symmetry operators: | |
| c1(z) |
| Charge | 1 |
| Multiplicity | 6 |
| 1.000000 |
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.275488 | 18.016012 | -2.259476 |
| y | -39.485082 | 38.460732 | -1.024350 |
| z | 0.000000 | 0.000000 | 0.000000 |
| μ [Debye] | 6.3057 |
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 77.944098 | -87.876577 | -9.932479 |
| yy | 58.740407 | -69.722147 | -10.981740 |
| zz | 0.000000 | -12.576551 | -12.576551 |
| xy | 23.487910 | -19.263015 | 4.224895 |
| xz | 0.000000 | 0.000000 | 0.000000 |
| yz | 0.000000 | 0.000000 | 0.000000 |
| 1/3 trace | -11.163590 |
| Anisotropy | 7.672480 |
| Serial | 1 |
| Label | a |
| Occupied orbitals alpha | 20 |
| Occupied orbitals beta | 15 |
| Secondary orbitals alpha | 68 |
| Secondary orbitals beta | 73 |
| Number of basis functions | 88 |
| Total energy pbe0 | -1339.452531623 | Eh |
| Multiplicity (from alpha-beta) | 6 | |
| <S^2> | 8.773 | (expected value: 8.750) |